CID 9905972

Ml 10375

Structural Information

Molecular Formula

C₁₇H₂₅ClN₂O₃

SMILES

CC1CC(CN(C1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl)C

InChI

InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3

InChIKey

BUEFUOFMOXJXAR-UHFFFAOYSA-N

Compound name

2-(3,5-dimethylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 12
Patents: 340.15536 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.16264	181.2
[M+Na]+	363.14458	187.8
[M-H]-	339.14808	185.6
[M+NH4]+	358.18918	194.2
[M+K]+	379.11852	183.4
[M+H-H2O]+	323.15262	173.5
[M+HCOO]-	385.15356	194.5
[M+CH3COO]-	399.16921	214.3
[M+Na-2H]-	361.13003	178.9
[M]+	340.15481	182.9
[M]-	340.15591	182.9

Literature stripe

literature stripe

Patent stripe

patents stripe